@MOLECULE 116132 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4633 -1.2098 3.0008 Cl 1 noname -0.0687 2 C1 1.8322 -0.7953 3.1170 C.2 1 noname 0.0472 3 C2 1.3128 -0.1426 4.2762 C.2 1 noname 0.0742 4 C3 0.9193 -1.0822 2.0642 C.2 1 noname 0.0075 5 C4 -0.0587 0.2097 4.4526 C.2 1 noname 0.0750 6 C5 2.2340 0.3122 5.3326 C.2 1 noname 0.0414 7 C6 -0.4710 -0.7334 2.1782 C.2 1 noname 0.0074 8 F1 -0.4763 0.7757 5.5471 F 1 noname -0.1557 9 C7 -0.9494 -0.0820 3.3861 C.2 1 noname 0.0318 10 O1 2.4345 -0.3756 6.3570 O.2 1 noname -0.2894 11 N1 2.9188 1.6230 5.1355 N.3 1 noname -0.0618 12 C8 -1.4093 -1.0267 1.1130 C.2 1 noname 0.0477 13 C9 3.5180 2.0520 6.4316 C.3 1 noname 0.0189 14 C10 2.2335 2.6892 4.3012 C.3 1 noname 0.0189 15 N2 -2.4962 -0.1832 1.0586 N.2 1 noname -0.2217 16 C11 -1.3277 -2.1057 0.1568 C.2 1 noname 0.0411 17 C12 2.5837 2.9771 7.2794 C.3 1 noname 0.0116 18 C13 1.7086 3.9372 5.0666 C.3 1 noname 0.0116 19 C14 -3.5329 -0.3118 0.1825 C.2 1 noname 0.0455 20 C15 -0.3802 -3.0231 0.0170 C.1 1 noname -0.0100 21 C16 -2.4120 -2.2210 -0.7346 C.2 1 noname 0.0371 22 N3 1.4852 3.6460 6.5084 N.3 1 noname -0.2994 23 N4 -3.4585 -1.3500 -0.6983 N.2 1 noname -0.2304 24 C17 0.4654 -3.8696 -0.1415 C.1 1 noname -0.0269 25 C18 -2.4144 -3.2986 -1.7197 C.3 1 noname 0.0467 26 C19 1.0834 4.8718 7.1966 C.3 1 noname 0.0106 27 C20 1.4086 -4.7952 -0.3022 C.2 1 noname -0.0258 28 C21 -3.6407 -4.1869 -1.5010 C.3 1 noname -0.0597 29 C22 0.5842 4.5278 8.6013 C.3 1 noname 0.0052 30 C23 2.6342 -4.7023 0.4292 C.2 1 noname 0.0129 31 C24 1.2254 -5.9003 -1.1995 C.2 1 noname -0.0243 32 N5 0.1824 5.7535 9.2895 N.3 1 noname -0.3292 33 N6 3.5779 -5.6910 0.2265 N.2 1 noname -0.2633 34 C25 2.2140 -6.9097 -1.3927 C.2 1 noname -0.0315 35 C26 3.4090 -6.7572 -0.6351 C.2 1 noname 0.0173 36 N7 4.3876 -7.6641 -0.7598 N.3 1 noname -0.1209 37 H1 1.2879 -1.5728 1.1634 H 1 noname 0.0645 38 H2 -1.9984 0.1937 3.4944 H 1 noname 0.0660 39 H3 3.6485 1.1309 6.9996 H 1 noname 0.0449 40 H4 4.3867 2.6498 6.1556 H 1 noname 0.0449 41 H5 3.0094 3.0581 3.6303 H 1 noname 0.0449 42 H6 1.3496 2.1980 3.8944 H 1 noname 0.0449 43 H7 2.0696 2.3286 7.9888 H 1 noname 0.0444 44 H8 3.2065 3.7952 7.6413 H 1 noname 0.0444 45 H9 2.5006 4.6857 5.0403 H 1 noname 0.0444 46 H10 0.7242 4.1710 4.6612 H 1 noname 0.0444 47 H11 -4.3762 0.3787 0.1861 H 1 noname 0.1061 48 H12 -2.5260 -2.8165 -2.6909 H 1 noname 0.0329 49 H13 -1.5303 -3.9000 -1.5082 H 1 noname 0.0329 50 H14 1.9908 5.4657 7.3064 H 1 noname 0.0443 51 H15 0.2374 5.2679 6.6348 H 1 noname 0.0443 52 H16 -3.8130 -4.3117 -0.4320 H 1 noname 0.0234 53 H17 -4.5135 -3.7201 -1.9576 H 1 noname 0.0234 54 H18 -3.4694 -5.1617 -1.9576 H 1 noname 0.0234 55 H19 -0.3232 3.9339 8.4915 H 1 noname 0.0438 56 H20 1.4301 4.1316 9.1631 H 1 noname 0.0438 57 H21 2.8450 -3.8929 1.1282 H 1 noname 0.0853 58 H22 0.2933 -5.9765 -1.7594 H 1 noname 0.0637 59 H23 0.8747 6.4494 9.5272 H 1 noname 0.1184 60 H24 -0.7876 5.9044 9.5272 H 1 noname 0.1184 61 H25 2.0657 -7.7454 -2.0767 H 1 noname 0.0656 62 H26 4.1618 -8.6474 -0.8068 H 1 noname 0.1257 63 H27 5.3509 -7.3643 -0.8068 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 9 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 34 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1